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Journal Article

Khanna V, Doherty MF, Peters B. 2020. Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria. The Journal of Chemical Physics. 153:214504.

Joswiak MN, Doherty MF, Peters B. 2016. Critical length of a one-dimensional nucleus. Journal of Chemical Physics. 145(21):6.

Landis S, Zhao Y, Doherty MF. 2020. Digital design of crystalline solids. Computers & Chemical Engineering. 133:106637.

Joswiak MN, Peters B, Doherty MF. 2018. In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution. Crystal Growth & Design. 18:6302–6306.

Joswiak MN, Doherty MF, Peters B. 2018. Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces. Proceedings of the National Academy of Sciences. :201713452.

Zhao Y, Tilbury CJ, Landis S, Sun Y, Li J, Zhu P, Doherty MF. 2020. A new software framework for implementing crystal growth models to materials of any crystallographic complexity. Crystal Growth & Design.

Khanna V, Monroe JI, Doherty MF, Peters B. 2020. Performing solvation free energy calculations in LAMMPS using the decoupling approach. Journal of Computer-Aided Molecular Design. :1–6.

Frumkin JA, Doherty MF. 2018. Target bounds on reaction selectivity via Feinberg's CFSTR equivalence principle. AIChE Journal. 64:926–939.

Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.